tert-butyl-[2-(6-iodo-2-oxo-3,4-dihydro-1H-quinolin-7-yl)ethyl]carbamic acid

C16H21IN2O3 — CID 66982623

IUPACtert-butyl-[2-(6-iodo-2-oxo-3,4-dihydro-1H-quinolin-7-yl)ethyl]carbamic acid
SMILESCC(C)(C)N(CCc1cc2c(cc1I)CCC(=O)N2)C(=O)O
InChIInChI=1S/C16H21IN2O3/c1-16(2,3)19(15(21)22)7-6-10-9-13-11(8-12(10)17)4-5-14(20)18-13/h8-9H,4-7H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyALJKXLJLCJFURE-UHFFFAOYSA-N
MW416.26 g/mol
LogP3.50
Rot. Bonds3

About tert-butyl-[2-(6-iodo-2-oxo-3,4-dihydro-1H-quinolin-7-yl)ethyl]carbamic acid

tert-butyl-[2-(6-iodo-2-oxo-3,4-dihydro-1H-quinolin-7-yl)ethyl]carbamic acid (PubChem CID 66982623) has the molecular formula C16H21IN2O3 and a molecular weight of 416.26 g/mol. Its IUPAC name is tert-butyl-[2-(6-iodo-2-oxo-3,4-dihydro-1H-quinolin-7-yl)ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-(6-iodo-2-oxo-3,4-dihydro-1H-quinolin-7-yl)ethyl]carbamic acid
PubChem CID66982623
Molecular FormulaC16H21IN2O3
Molecular Weight416.26 g/mol
Exact Mass416.06
IUPAC Nametert-butyl-[2-(6-iodo-2-oxo-3,4-dihydro-1H-quinolin-7-yl)ethyl]carbamic acid
SMILESCC(C)(C)N(CCc1cc2c(cc1I)CCC(=O)N2)C(=O)O
InChIInChI=1S/C16H21IN2O3/c1-16(2,3)19(15(21)22)7-6-10-9-13-11(8-12(10)17)4-5-14(20)18-13/h8-9H,4-7H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyALJKXLJLCJFURE-UHFFFAOYSA-N
XLogP3.50
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

7-ethyl-6-iodo-3,4-dihydro-1H-quinolin-2-one
CID 145283835
2-(6-iodo-2-oxo-3,4-dihydro-1H-quinolin-7-yl)ethyl N-tert-butylcarbamate
CID 174680119
methyl-[2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]carbamic acid
CID 115171257
6-[(dimethylamino)methyl]-7-methyl-3,4-dihydro-1H-quinolin-2-one
CID 58318174
7-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-carboxylic acid
CID 10965641
4-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298263
2-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetic acid
CID 59398387
6-(2,2-dimethylpropanoyl)-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 43457528
2-[2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethoxy]acetic acid
CID 61329541
7-(1-hydroxy-2-methylpropan-2-yl)-3,4-dihydro-1H-quinolin-2-one
CID 117312766
4-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid
CID 115218529
methyl 2,2-dimethyl-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)propanoate
CID 116927551

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(6-iodo-2-oxo-3,4-dihydro-1H-quinolin-7-yl)ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-(6-iodo-2-oxo-3,4-dihydro-1H-quinolin-7-yl)ethyl]carbamic acid (CID 66982623) is tert-butyl-[2-(6-iodo-2-oxo-3,4-dihydro-1H-quinolin-7-yl)ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-(6-iodo-2-oxo-3,4-dihydro-1H-quinolin-7-yl)ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-(6-iodo-2-oxo-3,4-dihydro-1H-quinolin-7-yl)ethyl]carbamic acid is CC(C)(C)N(CCc1cc2c(cc1I)CCC(=O)N2)C(=O)O.
What is the InChIKey of tert-butyl-[2-(6-iodo-2-oxo-3,4-dihydro-1H-quinolin-7-yl)ethyl]carbamic acid?
The InChIKey is ALJKXLJLCJFURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21IN2O3/c1-16(2,3)19(15(21)22)7-6-10-9-13-11(8-12(10)17)4-5-14(20)18-13/h8-9H,4-7H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of tert-butyl-[2-(6-iodo-2-oxo-3,4-dihydro-1H-quinolin-7-yl)ethyl]carbamic acid?
tert-butyl-[2-(6-iodo-2-oxo-3,4-dihydro-1H-quinolin-7-yl)ethyl]carbamic acid has a molecular weight of 416.26 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-(6-iodo-2-oxo-3,4-dihydro-1H-quinolin-7-yl)ethyl]carbamic acid is sourced from PubChem (CID 66982623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).